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Puqienine B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d0d33e91-df21-477f-ace9-2ccdd826ca0b
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (3S,4aS,6aR,6bS,9R,11aS,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
SMILES (Canonical) CC1CC(C(N(C1)C)C(C)C2CCC3C4CC(=O)C5CC(CCC5(C4CC3=C2C)C)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O
InChI InChI=1S/C28H45NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h15,17-20,22-24,26-27,30,32H,6-14H2,1-5H3/t15-,17-,18+,19+,20-,22+,23+,24-,26-,27-,28-/m1/s1
InChI Key RITHKXDOKOLLCZ-PXRUYVGHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H45NO3
Molecular Weight 443.70 g/mol
Exact Mass 443.33994430 g/mol
Topological Polar Surface Area (TPSA) 60.80 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL501714

2D Structure

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2D Structure of Puqienine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 - 0.5304 53.04%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6490 64.90%
OATP2B1 inhibitior - 0.7111 71.11%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9562 95.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior - 0.6481 64.81%
P-glycoprotein substrate + 0.6915 69.15%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4460 44.60%
CYP3A4 inhibition - 0.8712 87.12%
CYP2C9 inhibition - 0.8550 85.50%
CYP2C19 inhibition - 0.8987 89.87%
CYP2D6 inhibition - 0.6962 69.62%
CYP1A2 inhibition - 0.8259 82.59%
CYP2C8 inhibition - 0.8238 82.38%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5362 53.62%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9415 94.15%
Skin irritation - 0.7058 70.58%
Skin corrosion - 0.9069 90.69%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5586 55.86%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8131 81.31%
Acute Oral Toxicity (c) III 0.5030 50.30%
Estrogen receptor binding + 0.6363 63.63%
Androgen receptor binding + 0.7860 78.60%
Thyroid receptor binding - 0.5280 52.80%
Glucocorticoid receptor binding + 0.6934 69.34%
Aromatase binding + 0.5334 53.34%
PPAR gamma - 0.5453 54.53%
Honey bee toxicity - 0.7581 75.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7279 72.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.06% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.16% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.57% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.53% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.44% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.11% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 90.97% 95.93%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 90.17% 98.46%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.39% 93.00%
CHEMBL4072 P07858 Cathepsin B 88.36% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.22% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.04% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.18% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.39% 97.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.94% 94.78%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.07% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.73% 96.47%
CHEMBL238 Q01959 Dopamine transporter 84.39% 95.88%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.19% 96.33%
CHEMBL1871 P10275 Androgen Receptor 83.98% 96.43%
CHEMBL325 Q13547 Histone deacetylase 1 83.97% 95.92%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.83% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.24% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.78% 89.00%
CHEMBL3837 P07711 Cathepsin L 82.19% 96.61%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.34% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.03% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.85% 91.03%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.56% 85.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.39% 98.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.17% 86.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Fritillaria monantha

Cross-Links

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PubChem 11419389
LOTUS LTS0264101
wikiData Q105237113